N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide

C32H28N4O5S — CID 10650891

IUPACN-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide
SMILESO=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21
InChIInChI=1S/C32H28N4O5S/c37-31-29-25-19-35(27-12-6-4-10-23(25)27)15-14-21(18-33-42(39,40)22-8-2-1-3-9-22)41-17-16-36-20-26(30(29)32(38)34-31)24-11-5-7-13-28(24)36/h1-13,19-21,33H,14-18H2,(H,34,37,38)/t21-/m0/s1
InChIKeyADVDNJCNXOTAHZ-NRFANRHFSA-N
MW580.67 g/mol
LogP3.93
Rot. Bonds4

About N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide

N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide (PubChem CID 10650891) has the molecular formula C32H28N4O5S and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide
PubChem CID10650891
Molecular FormulaC32H28N4O5S
Molecular Weight580.67 g/mol
Exact Mass580.18
IUPAC NameN-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide
SMILESO=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21
InChIInChI=1S/C32H28N4O5S/c37-31-29-25-19-35(27-12-6-4-10-23(25)27)15-14-21(18-33-42(39,40)22-8-2-1-3-9-22)41-17-16-36-20-26(30(29)32(38)34-31)24-11-5-7-13-28(24)36/h1-13,19-21,33H,14-18H2,(H,34,37,38)/t21-/m0/s1
InChIKeyADVDNJCNXOTAHZ-NRFANRHFSA-N
XLogP3.93
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

(18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
CID 171137716
(18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid
CID 161221252
23-methyl-17,20-dioxa-4,14,23,27-tetrazahexacyclo[25.6.1.17,14.02,6.08,13.028,33]pentatriaconta-1(34),2(6),7(35),8,10,12,28,30,32-nonaene-3,5-dione
CID 10207822
(1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione
CID 70892305
2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid
CID 123828781
N-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]benzenesulfonamide
CID 18780314
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one
CID 155381411
N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]benzenesulfonamide
CID 95968969
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967101
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831

Frequently Asked Questions

What is the IUPAC name of N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide (CID 10650891) is N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide is O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21.
What is the InChIKey of N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide?
The InChIKey is ADVDNJCNXOTAHZ-NRFANRHFSA-N. The full InChI is InChI=1S/C32H28N4O5S/c37-31-29-25-19-35(27-12-6-4-10-23(25)27)15-14-21(18-33-42(39,40)22-8-2-1-3-9-22)41-17-16-36-20-26(30(29)32(38)34-31)24-11-5-7-13-28(24)36/h1-13,19-21,33H,14-18H2,(H,34,37,38)/t21-/m0/s1.
What are the key properties of N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide?
N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide has a molecular weight of 580.67 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 10650891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).