N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide

C27H41N5O6S — CID 162629478

IUPACN,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCCN(C(=O)COCC2CCCO2)CCCn2ccnc2-c2cccc(c2)OCC1
InChIInChI=1S/C27H41N5O6S/c1-29(2)39(34,35)32-15-4-3-12-30(26(33)22-36-21-25-10-6-18-37-25)13-7-14-31-16-11-28-27(31)23-8-5-9-24(20-23)38-19-17-32/h5,8-9,11,16,20,25H,3-4,6-7,10,12-15,17-19,21-22H2,1-2H3
InChIKeyRVAVZVFETFRJFG-UHFFFAOYSA-N
MW563.72 g/mol
LogP2.25
Rot. Bonds6

About N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide

N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide (PubChem CID 162629478) has the molecular formula C27H41N5O6S and a molecular weight of 563.72 g/mol. Its IUPAC name is N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide
PubChem CID162629478
Molecular FormulaC27H41N5O6S
Molecular Weight563.72 g/mol
Exact Mass563.28
IUPAC NameN,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCCN(C(=O)COCC2CCCO2)CCCn2ccnc2-c2cccc(c2)OCC1
InChIInChI=1S/C27H41N5O6S/c1-29(2)39(34,35)32-15-4-3-12-30(26(33)22-36-21-25-10-6-18-37-25)13-7-14-31-16-11-28-27(31)23-8-5-9-24(20-23)38-19-17-32/h5,8-9,11,16,20,25H,3-4,6-7,10,12-15,17-19,21-22H2,1-2H3
InChIKeyRVAVZVFETFRJFG-UHFFFAOYSA-N
XLogP2.25
TPSA106.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 164687807
2-(oxolan-2-ylmethoxy)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 136531026
1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 97128511
1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 162638653
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 99971048
1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 129328750
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 96573319
1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 97136574
1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 95290908
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
CID 91840823
1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone
CID 154566913
1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 125154757

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide?
The IUPAC name of N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide (CID 162629478) is N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide.
What is the SMILES notation for N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide?
The canonical SMILES for N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide is CN(C)S(=O)(=O)N1CCCCN(C(=O)COCC2CCCO2)CCCn2ccnc2-c2cccc(c2)OCC1.
What is the InChIKey of N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide?
The InChIKey is RVAVZVFETFRJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O6S/c1-29(2)39(34,35)32-15-4-3-12-30(26(33)22-36-21-25-10-6-18-37-25)13-7-14-31-16-11-28-27(31)23-8-5-9-24(20-23)38-19-17-32/h5,8-9,11,16,20,25H,3-4,6-7,10,12-15,17-19,21-22H2,1-2H3.
What are the key properties of N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide?
N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide has a molecular weight of 563.72 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide is sourced from PubChem (CID 162629478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).