N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide

C14H17ClN2O3S2 — CID 91830777

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide
SMILESCN(Cc1sc2ccccc2c1Cl)C(=O)CCNS(C)(=O)=O
InChIInChI=1S/C14H17ClN2O3S2/c1-17(13(18)7-8-16-22(2,19)20)9-12-14(15)10-5-3-4-6-11(10)21-12/h3-6,16H,7-9H2,1-2H3
InChIKeyUJMXAKAVNMVLCY-UHFFFAOYSA-N
MW360.89 g/mol
LogP2.45
Rot. Bonds6

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide (PubChem CID 91830777) has the molecular formula C14H17ClN2O3S2 and a molecular weight of 360.89 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide
PubChem CID91830777
Molecular FormulaC14H17ClN2O3S2
Molecular Weight360.89 g/mol
Exact Mass360.04
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide
SMILESCN(Cc1sc2ccccc2c1Cl)C(=O)CCNS(C)(=O)=O
InChIInChI=1S/C14H17ClN2O3S2/c1-17(13(18)7-8-16-22(2,19)20)9-12-14(15)10-5-3-4-6-11(10)21-12/h3-6,16H,7-9H2,1-2H3
InChIKeyUJMXAKAVNMVLCY-UHFFFAOYSA-N
XLogP2.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid
CID 43442660
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide
CID 95221460
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-N-propylacetamide
CID 18124346
N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 81493676
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-2-morpholin-2-ylacetamide;hydrochloride
CID 154903609
4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60834123
3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid
CID 60838185
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24549976
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915001
3-[(2-chlorophenyl)sulfonylamino]-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 51161411
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide
CID 24549974

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide (CID 91830777) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide is CN(Cc1sc2ccccc2c1Cl)C(=O)CCNS(C)(=O)=O.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide?
The InChIKey is UJMXAKAVNMVLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S2/c1-17(13(18)7-8-16-22(2,19)20)9-12-14(15)10-5-3-4-6-11(10)21-12/h3-6,16H,7-9H2,1-2H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide has a molecular weight of 360.89 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-(methanesulfonamido)-N-methylpropanamide is sourced from PubChem (CID 91830777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).