N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide

C12H18ClNO3S — CID 124505539

IUPACN-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1Cl
InChIInChI=1S/C12H18ClNO3S/c1-4-9(3)14-18(15,16)10-6-7-12(17-5-2)11(13)8-10/h6-9,14H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyNREXYEUOVDNWQD-VIFPVBQESA-N
MW291.80 g/mol
LogP2.82
Rot. Bonds6

About N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide

N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide (PubChem CID 124505539) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide
PubChem CID124505539
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC NameN-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1Cl
InChIInChI=1S/C12H18ClNO3S/c1-4-9(3)14-18(15,16)10-6-7-12(17-5-2)11(13)8-10/h6-9,14H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyNREXYEUOVDNWQD-VIFPVBQESA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-ethoxy-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 30404935
N-(1-aminopropan-2-yl)-3,4-diethoxybenzenesulfonamide
CID 63732823
N-[(2R)-butan-2-yl]-3-butoxy-4-chlorobenzenesulfonamide
CID 42065850
3-chloro-4-ethoxy-N-phenylbenzenesulfonamide
CID 110758153
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144926
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144919
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-difluorophenyl)propanamide
CID 43872761
4-ethoxy-N-[(2S)-1-methoxypropan-2-yl]-3-methylbenzenesulfonamide
CID 37478664
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 132687249
3-chloro-4-ethoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 110758135
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide (CID 124505539) is N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1Cl.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide?
The InChIKey is NREXYEUOVDNWQD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-4-9(3)14-18(15,16)10-6-7-12(17-5-2)11(13)8-10/h6-9,14H,4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide?
N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 124505539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).