N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide

C36H34N4O5S2 — CID 44759054

IUPACN-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide
SMILESO=S(=O)(NC1CCc2[nH]c3ccccc3c2C1)c1ccc(Oc2ccc(S(=O)(=O)NC3CCc4[nH]c5ccccc5c4C3)cc2)cc1
InChIInChI=1S/C36H34N4O5S2/c41-46(42,39-23-9-19-35-31(21-23)29-5-1-3-7-33(29)37-35)27-15-11-25(12-16-27)45-26-13-17-28(18-14-26)47(43,44)40-24-10-20-36-32(22-24)30-6-2-4-8-34(30)38-36/h1-8,11-18,23-24,37-40H,9-10,19-22H2
InChIKeyBZMUGZKYLGIXSR-UHFFFAOYSA-N
MW666.83 g/mol
LogP6.11
Rot. Bonds8

About N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide

N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide (PubChem CID 44759054) has the molecular formula C36H34N4O5S2 and a molecular weight of 666.83 g/mol. Its IUPAC name is N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide
PubChem CID44759054
Molecular FormulaC36H34N4O5S2
Molecular Weight666.83 g/mol
Exact Mass666.20
IUPAC NameN-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide
SMILESO=S(=O)(NC1CCc2[nH]c3ccccc3c2C1)c1ccc(Oc2ccc(S(=O)(=O)NC3CCc4[nH]c5ccccc5c4C3)cc2)cc1
InChIInChI=1S/C36H34N4O5S2/c41-46(42,39-23-9-19-35-31(21-23)29-5-1-3-7-33(29)37-35)27-15-11-25(12-16-27)45-26-13-17-28(18-14-26)47(43,44)40-24-10-20-36-32(22-24)30-6-2-4-8-34(30)38-36/h1-8,11-18,23-24,37-40H,9-10,19-22H2
InChIKeyBZMUGZKYLGIXSR-UHFFFAOYSA-N
XLogP6.11
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 113096590
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 113097090
4-methoxy-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 113097093
3-chloro-4-methoxy-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 113096614
N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanesulfonamide
CID 113096584
4-methyl-N-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 113096912
5-ethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)thiophene-2-sulfonamide
CID 113096612
4-ethyl-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 113097097
2,5-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 113096592
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-methylbenzenesulfonamide
CID 113097106
N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-ethylbenzenesulfonamide
CID 113097011
(3S)-3-methoxy-2,3,4,9-tetrahydro-1H-carbazole
CID 124507658

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide (CID 44759054) is N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide is O=S(=O)(NC1CCc2[nH]c3ccccc3c2C1)c1ccc(Oc2ccc(S(=O)(=O)NC3CCc4[nH]c5ccccc5c4C3)cc2)cc1.
What is the InChIKey of N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide?
The InChIKey is BZMUGZKYLGIXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S2/c41-46(42,39-23-9-19-35-31(21-23)29-5-1-3-7-33(29)37-35)27-15-11-25(12-16-27)45-26-13-17-28(18-14-26)47(43,44)40-24-10-20-36-32(22-24)30-6-2-4-8-34(30)38-36/h1-8,11-18,23-24,37-40H,9-10,19-22H2.
What are the key properties of N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide?
N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide has a molecular weight of 666.83 g/mol, XLogP of 6.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)-4-[4-(2,3,4,9-tetrahydro-1H-carbazol-3-ylsulfamoyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 44759054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).