N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide

C19H22BrNO3S — CID 95117238

IUPACN-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)N[C@@H]2COc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C19H22BrNO3S/c1-13(2)9-14-3-6-18(7-4-14)25(22,23)21-17-11-15-10-16(20)5-8-19(15)24-12-17/h3-8,10,13,17,21H,9,11-12H2,1-2H3/t17-/m0/s1
InChIKeyNTQCXTFRFJPGKJ-KRWDZBQOSA-N
MW424.36 g/mol
LogP3.93
Rot. Bonds5

About N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide

N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 95117238) has the molecular formula C19H22BrNO3S and a molecular weight of 424.36 g/mol. Its IUPAC name is N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID95117238
Molecular FormulaC19H22BrNO3S
Molecular Weight424.36 g/mol
Exact Mass423.05
IUPAC NameN-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)N[C@@H]2COc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C19H22BrNO3S/c1-13(2)9-14-3-6-18(7-4-14)25(22,23)21-17-11-15-10-16(20)5-8-19(15)24-12-17/h3-8,10,13,17,21H,9,11-12H2,1-2H3/t17-/m0/s1
InChIKeyNTQCXTFRFJPGKJ-KRWDZBQOSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide with MolForge

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Related Compounds

N-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-4-propan-2-ylbenzenesulfonamide
CID 53210064
N-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-4-ethoxybenzenesulfonamide
CID 53210068
N-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-propylbenzenesulfonamide
CID 95117137
N-cyclopropyl-4-(2-methylpropyl)benzenesulfonamide
CID 19681069
N-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 46323038
4-chloro-N-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]benzenesulfonamide
CID 95117153
4-tert-butyl-N-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)benzenesulfonamide
CID 53210024
3-(4-bromophenyl)-6-(2-methylpropyl)-3,4-dihydro-2H-chromene
CID 166773484
4-(2-methylpropyl)-N-(1-oxothian-4-yl)benzenesulfonamide
CID 75399114
N-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3,5-dimethylbenzenesulfonamide
CID 53210049
N-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110751552
3-bromo-N-(3,4-dihydro-2H-chromen-3-yl)-5-nitrobenzenesulfonamide
CID 86902082

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide (CID 95117238) is N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)N[C@@H]2COc3ccc(Br)cc3C2)cc1.
What is the InChIKey of N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is NTQCXTFRFJPGKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22BrNO3S/c1-13(2)9-14-3-6-18(7-4-14)25(22,23)21-17-11-15-10-16(20)5-8-19(15)24-12-17/h3-8,10,13,17,21H,9,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide?
N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 424.36 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 95117238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).