3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide

C14H16BrNO3S — CID 115556504

IUPAC3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC1CC1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H16BrNO3S/c1-3-8-16(10-11-4-5-11)20(17,18)12-6-7-14(19-2)13(15)9-12/h1,6-7,9,11H,4-5,8,10H2,2H3
InChIKeySNOLVOWCLYYFTL-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.49
Rot. Bonds6

About 3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide

3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide (PubChem CID 115556504) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide
PubChem CID115556504
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC1CC1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H16BrNO3S/c1-3-8-16(10-11-4-5-11)20(17,18)12-6-7-14(19-2)13(15)9-12/h1,6-7,9,11H,4-5,8,10H2,2H3
InChIKeySNOLVOWCLYYFTL-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(cyclopentylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 47480383
2,4-dibromo-N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 115556480
N-(cyclopropylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 80965589
N-(cyclopropylmethyl)-2,4-dimethyl-N-prop-2-ynylbenzenesulfonamide
CID 113334751
4-amino-N-(cyclopropylmethyl)-N-ethyl-3-methoxybenzenesulfonamide
CID 81438555
N-(2-amino-1-cyclopropylethyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
CID 116652162
N-(cyclopropylmethyl)-5-fluoro-2-methyl-N-prop-2-ynylbenzenesulfonamide
CID 115556481
2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene
CID 170744006
3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 61217996
N-benzyl-3-bromo-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 24663505
2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034430
3-bromo-4-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297854

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide (CID 115556504) is 3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC1CC1)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is SNOLVOWCLYYFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-3-8-16(10-11-4-5-11)20(17,18)12-6-7-14(19-2)13(15)9-12/h1,6-7,9,11H,4-5,8,10H2,2H3.
What are the key properties of 3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide?
3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 358.26 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 115556504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).