N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide

C14H16N4O3S — CID 70152992

IUPACN-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide
SMILES[H]/N=C(\N)N(C(=O)c1cccc(S(C)(=O)=O)c1)c1c[nH]c(C)c1
InChIInChI=1S/C14H16N4O3S/c1-9-6-11(8-17-9)18(14(15)16)13(19)10-4-3-5-12(7-10)22(2,20)21/h3-8,17H,1-2H3,(H3,15,16)
InChIKeyJORUECUENMYWSH-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.27
Rot. Bonds3

About N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide

N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide (PubChem CID 70152992) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide
PubChem CID70152992
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide
SMILES[H]/N=C(\N)N(C(=O)c1cccc(S(C)(=O)=O)c1)c1c[nH]c(C)c1
InChIInChI=1S/C14H16N4O3S/c1-9-6-11(8-17-9)18(14(15)16)13(19)10-4-3-5-12(7-10)22(2,20)21/h3-8,17H,1-2H3,(H3,15,16)
InChIKeyJORUECUENMYWSH-UHFFFAOYSA-N
XLogP1.27
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine
CID 159787352
1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride
CID 67725223
N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide
CID 19698721
N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide
CID 22378242
N-(3-aminophenyl)-N-methyl-3-methylsulfonylbenzamide
CID 61297490
3-methylsulfonyl-N,N-bis(prop-2-enyl)benzamide
CID 78784574
(3-methylsulfonylbenzoyl)azanium
CID 163693398
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 23212990
methyl 3-methylsulfonylbenzoate
CID 6432252
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
N-[(1-hydroxycyclohexyl)methyl]-3-methylsulfonylbenzamide
CID 64866337

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide?
The IUPAC name of N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide (CID 70152992) is N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide is [H]/N=C(\N)N(C(=O)c1cccc(S(C)(=O)=O)c1)c1c[nH]c(C)c1.
What is the InChIKey of N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide?
The InChIKey is JORUECUENMYWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9-6-11(8-17-9)18(14(15)16)13(19)10-4-3-5-12(7-10)22(2,20)21/h3-8,17H,1-2H3,(H3,15,16).
What are the key properties of N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide?
N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide has a molecular weight of 320.37 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 70152992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).