N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide

C17H23N3O4S — CID 52510027

IUPACN-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N[C@H](C)CC)cc1
InChIInChI=1S/C17H23N3O4S/c1-4-11-19-25(23,24)15-8-6-14(7-9-15)17(22)18-12-10-16(21)20-13(3)5-2/h1,6-9,13,19H,5,10-12H2,2-3H3,(H,18,22)(H,20,21)/t13-/m1/s1
InChIKeyDQICAXBSFKBSQJ-CYBMUJFWSA-N
MW365.46 g/mol
LogP0.63
Rot. Bonds9

About N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide

N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 52510027) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID52510027
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC NameN-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N[C@H](C)CC)cc1
InChIInChI=1S/C17H23N3O4S/c1-4-11-19-25(23,24)15-8-6-14(7-9-15)17(22)18-12-10-16(21)20-13(3)5-2/h1,6-9,13,19H,5,10-12H2,2-3H3,(H,18,22)(H,20,21)/t13-/m1/s1
InChIKeyDQICAXBSFKBSQJ-CYBMUJFWSA-N
XLogP0.63
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(butan-2-ylamino)-3-oxopropyl]-4-(cyclopropylsulfamoyl)benzamide
CID 47067351
N-propan-2-yl-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297855
N-(2-hydroxypropyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 78856021
N-[(2R)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458972
N-[(2S)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458973
N-(1-phenylethyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297156
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55947271
N-[3-oxo-3-(propan-2-ylamino)propyl]-4-propan-2-ylsulfonylbenzamide
CID 51089057
N-(2-anilino-2-oxoethyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 55837048
N-[2-(cyclopropylamino)-2-oxoethyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 46418934
5-(benzylsulfamoyl)-N-[3-(butan-2-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 55948933
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-fluoro-3-(prop-2-enylsulfamoyl)benzamide
CID 55992642

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide (CID 52510027) is N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N[C@H](C)CC)cc1.
What is the InChIKey of N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is DQICAXBSFKBSQJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-4-11-19-25(23,24)15-8-6-14(7-9-15)17(22)18-12-10-16(21)20-13(3)5-2/h1,6-9,13,19H,5,10-12H2,2-3H3,(H,18,22)(H,20,21)/t13-/m1/s1.
What are the key properties of N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide?
N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 365.46 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 52510027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).