N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide

C16H21NO3S — CID 60845310

IUPACN-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
SMILESCCCN(C1CC1)S(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C16H21NO3S/c1-2-11-17(15-9-10-15)21(19,20)16-8-5-7-14(13-16)6-3-4-12-18/h5,7-8,13,15,18H,2,4,9-12H2,1H3
InChIKeyJWIRLPFCHALELC-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.98
Rot. Bonds6

About N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide

N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide (PubChem CID 60845310) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
PubChem CID60845310
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
SMILESCCCN(C1CC1)S(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C16H21NO3S/c1-2-11-17(15-9-10-15)21(19,20)16-8-5-7-14(13-16)6-3-4-12-18/h5,7-8,13,15,18H,2,4,9-12H2,1H3
InChIKeyJWIRLPFCHALELC-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60844426
3-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropylbenzenesulfonamide
CID 61444206
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60981199
3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 102868308
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926862
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986921
N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide
CID 60844950
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79377246
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
CID 60823700
N-cyclopropyl-3-(1-hydroxyethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 54995323

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide (CID 60845310) is N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide is CCCN(C1CC1)S(=O)(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide?
The InChIKey is JWIRLPFCHALELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-11-17(15-9-10-15)21(19,20)16-8-5-7-14(13-16)6-3-4-12-18/h5,7-8,13,15,18H,2,4,9-12H2,1H3.
What are the key properties of N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide?
N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 60845310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).