(3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide

C29H31BrN2O6S — CID 124981967

IUPAC(3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide
SMILESCc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)[C@@H]3CCCOC3)cc2)c(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C29H31BrN2O6S/c1-20-4-13-26(27(17-20)38-18-22-5-9-24(30)10-6-22)29(34)32-39(35,36)25-11-7-21(8-12-25)14-15-31-28(33)23-3-2-16-37-19-23/h4-13,17,23H,2-3,14-16,18-19H2,1H3,(H,31,33)(H,32,34)/t23-/m1/s1
InChIKeyMTYSLRUCMHPOJW-HSZRJFAPSA-N
MW615.55 g/mol
LogP4.54
Rot. Bonds10

About (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide

(3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide (PubChem CID 124981967) has the molecular formula C29H31BrN2O6S and a molecular weight of 615.55 g/mol. Its IUPAC name is (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide
PubChem CID124981967
Molecular FormulaC29H31BrN2O6S
Molecular Weight615.55 g/mol
Exact Mass614.11
IUPAC Name(3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide
SMILESCc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)[C@@H]3CCCOC3)cc2)c(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C29H31BrN2O6S/c1-20-4-13-26(27(17-20)38-18-22-5-9-24(30)10-6-22)29(34)32-39(35,36)25-11-7-21(8-12-25)14-15-31-28(33)23-3-2-16-37-19-23/h4-13,17,23H,2-3,14-16,18-19H2,1H3,(H,31,33)(H,32,34)/t23-/m1/s1
InChIKeyMTYSLRUCMHPOJW-HSZRJFAPSA-N
XLogP4.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide with MolForge

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Related Compounds

N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide
CID 110166540
2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide
CID 110161798
4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride
CID 63011176
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-5-methylbenzamide
CID 44567440
4-[2-(oxolane-3-carbonylamino)ethyl]benzenesulfonyl chloride
CID 61272579
N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide
CID 170616174
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
(3S)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]oxane-3-carboxamide
CID 164629625
N-[2-(4-bromophenyl)ethyl]piperidine-4-carboxamide
CID 82135396
N-[(4-methoxyphenyl)methyl]oxane-3-carboxamide
CID 110851625
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]cyclohexanecarboxamide
CID 108571108

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide?
The IUPAC name of (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide (CID 124981967) is (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide is Cc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)[C@@H]3CCCOC3)cc2)c(OCc2ccc(Br)cc2)c1.
What is the InChIKey of (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide?
The InChIKey is MTYSLRUCMHPOJW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31BrN2O6S/c1-20-4-13-26(27(17-20)38-18-22-5-9-24(30)10-6-22)29(34)32-39(35,36)25-11-7-21(8-12-25)14-15-31-28(33)23-3-2-16-37-19-23/h4-13,17,23H,2-3,14-16,18-19H2,1H3,(H,31,33)(H,32,34)/t23-/m1/s1.
What are the key properties of (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide?
(3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide has a molecular weight of 615.55 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide is sourced from PubChem (CID 124981967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).