N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C27H28Br2N2O4S — CID 3125893

IUPACN-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC2CCCO2)cc1
InChIInChI=1S/C27H28Br2N2O4S/c1-18-4-8-23(9-5-18)36(33,34)30(17-22-3-2-12-35-22)15-21(32)16-31-26-10-6-19(28)13-24(26)25-14-20(29)7-11-27(25)31/h4-11,13-14,21-22,32H,2-3,12,15-17H2,1H3
InChIKeyYJKCZWZBYZIAHW-UHFFFAOYSA-N
MW636.41 g/mol
LogP5.86
Rot. Bonds8

About N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 3125893) has the molecular formula C27H28Br2N2O4S and a molecular weight of 636.41 g/mol. Its IUPAC name is N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID3125893
Molecular FormulaC27H28Br2N2O4S
Molecular Weight636.41 g/mol
Exact Mass634.01
IUPAC NameN-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC2CCCO2)cc1
InChIInChI=1S/C27H28Br2N2O4S/c1-18-4-8-23(9-5-18)36(33,34)30(17-22-3-2-12-35-22)15-21(32)16-31-26-10-6-19(28)13-24(26)25-14-20(29)7-11-27(25)31/h4-11,13-14,21-22,32H,2-3,12,15-17H2,1H3
InChIKeyYJKCZWZBYZIAHW-UHFFFAOYSA-N
XLogP5.86
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.41
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98121540
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-[[(2S)-oxolan-2-yl]methylamino]propan-2-ol
CID 991224
N-[4-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 3125892
4-bromo-N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 1296457
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
CID 983501
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168773
1-(benzenesulfonyl)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 46851558
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide
CID 2136151
4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 112844129
4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3149286
methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42678034
3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3688495

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 3125893) is N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC2CCCO2)cc1.
What is the InChIKey of N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is YJKCZWZBYZIAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Br2N2O4S/c1-18-4-8-23(9-5-18)36(33,34)30(17-22-3-2-12-35-22)15-21(32)16-31-26-10-6-19(28)13-24(26)25-14-20(29)7-11-27(25)31/h4-11,13-14,21-22,32H,2-3,12,15-17H2,1H3.
What are the key properties of N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 636.41 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3125893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).